ACCESSION: MSBNK-UFZ-UA005601
RECORD_TITLE: L-Tyrosine; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M (1), Dann J (1), Jaeger F (2), Brack W (1), Krauss M (1), (1) Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany, (2) Synchem UG & Co. KG, Felsberg-Altenburg, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Dann J, Jaeger F, Brack W, Krauss M (2017) Environ. Sci. Technol. 51:4681-4688, DOI:10.1021/acs.est.7b00426. Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 56

CH$NAME: L-Tyrosine
CH$NAME: (2S)-2-Azaniumyl-3-(4-hydroxyphenyl)propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁NO₃
CH$EXACT_MASS: 181.0739
CH$SMILES: c1cc(ccc1C[C@@H](C(=O)O)N)O
CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
CH$LINK: CAS 60-18-4
CH$LINK: CHEBI 58315
CH$LINK: KEGG D00022
CH$LINK: PUBCHEM CID:6057
CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N
CH$LINK: CHEMSPIDER 5833
CH$LINK: COMPTOX DTXSID1023730

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.483 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 182.0813
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0812
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0

PK$SPLASH: splash10-00kr-2900000000-e7ea6e1b478adba5204f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.12
  95.0491 C6H7O+ 1 95.0491 -0.22
  103.0542 C8H7+ 1 103.0542 -0.16
  107.0491 C7H7O+ 1 107.0491 0.02
  109.0648 C7H9O+ 1 109.0648 0.11
  118.0651 C8H8N+ 1 118.0651 0.17
  119.0492 C8H7O+ 1 119.0491 0.18
  123.0441 C7H7O2+ 1 123.0441 0.12
  136.0757 C8H10NO+ 1 136.0757 -0.18
  147.0441 C9H7O2+ 1 147.0441 -0.03
  165.0546 C9H9O3+ 1 165.0546 0
  182.0812 C9H12NO3+ 1 182.0812 0.4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0542 2144258.2 495
  95.0491 853226.1 197
  103.0542 65688.7 15
  107.0491 87744.5 20
  109.0648 73764.7 17
  118.0651 83117.9 19
  119.0492 1870978.5 432
  123.0441 2132444 492
  136.0757 4324439 999
  147.0441 719091.8 166
  165.0546 1650409.4 381
  182.0812 215890 49
//